(2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C11H14N4O2 — CID 134371100

IUPAC(2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESCN1C(=O)N2C[C@H]1C=C(c1ncco1)[C@H]2CN
InChIInChI=1S/C11H14N4O2/c1-14-7-4-8(10-13-2-3-17-10)9(5-12)15(6-7)11(14)16/h2-4,7,9H,5-6,12H2,1H3/t7-,9-/m1/s1
InChIKeyZWJCCEUUNWMFME-VXNVDRBHSA-N
MW234.26 g/mol
LogP0.13
Rot. Bonds2

About (2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

(2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 134371100) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is (2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name(2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID134371100
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name(2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESCN1C(=O)N2C[C@H]1C=C(c1ncco1)[C@H]2CN
InChIInChI=1S/C11H14N4O2/c1-14-7-4-8(10-13-2-3-17-10)9(5-12)15(6-7)11(14)16/h2-4,7,9H,5-6,12H2,1H3/t7-,9-/m1/s1
InChIKeyZWJCCEUUNWMFME-VXNVDRBHSA-N
XLogP0.13
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of (2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 134371100) is (2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for (2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for (2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is CN1C(=O)N2C[C@H]1C=C(c1ncco1)[C@H]2CN.
What is the InChIKey of (2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is ZWJCCEUUNWMFME-VXNVDRBHSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-14-7-4-8(10-13-2-3-17-10)9(5-12)15(6-7)11(14)16/h2-4,7,9H,5-6,12H2,1H3/t7-,9-/m1/s1.
What are the key properties of (2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
(2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 234.26 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(aminomethyl)-6-methyl-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 134371100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).